Title: | bialaphos_CONF154_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293295 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C11H22N3O6P |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
P1 | C13 | 1.814007 |
P1 | C16 | 1.794515 |
P1 | O2 | 1.604395 |
P1 | O3 | 1.512183 |
O2 | H39 | 0.995225 |
O4 | C14 | 1.229354 |
O5 | C17 | 1.234106 |
O6 | C21 | 1.321356 |
O6 | H43 | 0.970689 |
O7 | C21 | 1.207728 |
N8 | C15 | 1.441115 |
N8 | C14 | 1.339650 |
N8 | H28 | 1.019548 |
N9 | C12 | 1.449129 |
N9 | H32 | 1.014047 |
N9 | H33 | 1.013504 |
N10 | C19 | 1.442413 |
N10 | C17 | 1.330112 |
N10 | H38 | 1.010916 |
C11 | C12 | 1.547876 |
C11 | C13 | 1.527132 |
C11 | H23 | 1.092784 |
C11 | H22 | 1.090952 |
C12 | C14 | 1.522629 |
C12 | H24 | 1.091797 |
C13 | H26 | 1.093512 |
C13 | H25 | 1.093122 |
C15 | C17 | 1.523804 |
C15 | C18 | 1.523374 |
C15 | H27 | 1.092664 |
C16 | H30 | 1.089997 |
C16 | H29 | 1.089722 |
C16 | H31 | 1.089091 |
C18 | H36 | 1.090385 |
C18 | H35 | 1.089308 |
C18 | H34 | 1.088745 |
C19 | C21 | 1.521890 |
C19 | C20 | 1.521795 |
C19 | H37 | 1.093333 |
C20 | H41 | 1.090566 |
C20 | H40 | 1.088395 |
C20 | H42 | 1.087259 |
CPCM Dielectric | -0.07317981Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
P | 2.1200 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1389.73695520 | Eh |
Nuclear Repulsion | 2085.40905841 | Eh |
Electronic Energy | -3475.14601361 | Eh |
One Electron Energy | -6053.16225145 | Eh |
Two Electron Energy | 2578.01623783 | Eh |
Potential Energy | -2774.17679618 | Eh |
Kinetic Energy | 1384.43984098 | Eh |
Virial Ratio | 2.00382618 | |
Dispersion correction | -0.024970538 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.75972 | 0.42042 | -0.33930 |
y | -5.89769 | 6.39454 | 0.49685 |
z | -0.55962 | 1.37751 | 0.81789 |
μ [Debye] | 2.58079 |
Total Energy | -1389.7369552 | Eh |
CPCM Dielectric | -0.07317981 | Eh |
Nuclear Repulsion | 2085.40905841 | Eh |
Dispersion correction | -0.024970538 | Eh |